1-methyl-5-[1-(pyridin-2-yl)piperidine-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 839154
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c12c(nn(c1CCN(C(=O)C1CN(c3ncccc3)CCC1)C2)C)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)O)C1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C19H23N5O3/c1-22-15-7-10-24(12-14(15)17(21-22)19(26)27)18(25)13-5-4-9-23(11-13)16-6-2-3-8-20-16/h2-3,6,8,13H,4-5,7,9-12H2,1H3,(H,26,27)
• InChIKey: QJCCNFLHZFDEHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[1-(pyridin-2-yl)piperidine-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-methyl-5-[1-(pyridin-2-yl)piperidine-3-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-methyl-5-[(1-pyridin-2-ylpiperidin-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1324658
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.49963066
• LogD (pH = 7.4): -1.4032234
• Log P: -0.4658924
• 摩尔折射率: 112.1844 cm^3
• 极化性: 37.450035 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.37
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 3